Compound Detail
CHEMBL100075
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CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL100075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNANFQPOYFCJCL-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1179794 |
| Active Moiety | CHEMBL1179794 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
4.77
ALogP
7
HBA
1
HBD
112.5
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 7.0 | nM | 8.15 | Inhibitory activity against human carbonic anhydrase II (CA2) | 10649985 |
| Carbonic anhydrase 1 | Ki | = | 11.0 | nM | 7.96 | Inhibitory activity against human carbonic anhydrase I (CA1) | 10649985 |
| Carbonic anhydrase 4 | Ki | = | 30.0 | nM | 7.52 | Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... | 10649985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10649985 | 10.1021/jm990479+ | Carbonic anhydrase 1 | 1 |
| 10649985 | 10.1021/jm990479+ | Carbonic anhydrase 2 | 1 |
| 10649985 | 10.1021/jm990479+ | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine